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00027 #ifndef CRYSTAL_ATOM_H
00028 #define CRYSTAL_ATOM_H
00029
00030 #include <list>
00031 #include <libxml/parser.h>
00032 #include <libxml/parserInternals.h>
00033 #include <libxml/xmlmemory.h>
00034 #include "atom.h"
00035 #include "chemistry.h"
00036
00037 using namespace std;
00038
00039 namespace gcu
00040 {
00041
00045 class CrystalAtom : public Atom
00046 {
00047 public:
00048
00049
00050
00051 CrystalAtom ();
00052
00053
00054
00055 virtual ~CrystalAtom ();
00056
00057 public :
00058
00059
00060
00061
00062
00063
00064
00065
00066 CrystalAtom (int Z, double x, double y, double z);
00072 CrystalAtom (CrystalAtom& caAtom);
00073
00074
00075
00076
00077
00078 CrystalAtom& operator= (CrystalAtom& caAtom);
00079
00083 void Draw ();
00092 void SetColor (float red, float green, float blue, float alpha);
00096 void SetDefaultColor ();
00100 bool HasCustomColor () {return m_bCustomColor;}
00110 void GetColor (double *red, double *green, double *blue, double *alpha);
00116 void SetSize (double r);
00120 double GetSize ();
00125 bool operator== (CrystalAtom& caAtom);
00130 void Cleave () {m_nCleave++;}
00139 double ScalProd (int h, int k, int l);
00152 void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma);
00165 double Distance (double x, double y, double z, bool bFixed);
00169 double r () {return m_Radius.value;}
00173 const GcuAtomicRadius& GetRadius () {return m_Radius;}
00177 void SetRadius (const GcuAtomicRadius& r);
00181 bool IsCleaved () {return m_nCleave != 0;}
00188 virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node);
00194 virtual bool LoadNode (xmlNodePtr node);
00195
00196 protected:
00200 float m_fBlue;
00204 float m_fRed;
00208 float m_fGreen;
00212 float m_fAlpha;
00216 bool m_bCustomColor;
00220 GcuAtomicRadius m_Radius;
00226 int m_nCleave;
00227 };
00228
00232 typedef list<CrystalAtom*> CrystalAtomList;
00233
00234 }
00235
00236 #endif // CRYSTAL_ATOM_H